[5-(benzylsulfamoyl)-2-methylphenyl]boronic acid

• ChemBase编号: 88840
• 分子式: C14H16BNO4S
• 平均质量: 305.15714
• 单一同位素质量: 305.0893094
• SMILES: B(c1c(ccc(c1)S(=O)(=O)NCc1ccccc1)C)(O)O
• Canonical SMILES: OB(c1cc(ccc1C)S(=O)(=O)NCc1ccccc1)O
• InChI: InChI=1S/C14H16BNO4S/c1-11-7-8-13(9-14(11)15(17)18)21(19,20)16-10-12-5-3-2-4-6-12/h2-9,16-18H,10H2,1H3
• InChIKey: VFDVOIFZPBZUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(benzylsulfamoyl)-2-methylphenyl]boronic acid
• IUPAC传统名: 5-(benzylsulfamoyl)-2-methylphenylboronic acid
• 别名: 5-苄基磺酰胺基-2-甲基苯硼酸; 4-(N-Benzylsulphamoyl)-2-boronotoluene; N-Benzyl-3-borono-4-methylbenzenesulphonamide; 5-(N-Benzylsulphamoyl)-2-methylbenzeneboronic acid 97%; N-BENZYL 3-BORONO-4-METHYLBENZENESULFONAMIDE; N-Benzyl 3-borono-4-methylbenzenesulfonamide; 5-Benzylsulfamoyl-2-methylphenylboronic acid; 5-Benzylsulfamoyl-2-methylbenzeneboronic acid

登记号

• CAS号: 871329-73-6
• MDL号: MFCD07363760
• PubChem SID: 162075738
• PubChem CID: 44119420

理论计算性质

• Acid pKa: 8.569231
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7629325
• LogD (pH = 7.4): 2.7350123
• Log P: 2.7633
• 摩尔折射率: 77.3119 cm^3
• 极化性: 32.00864 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 118-122°C; 118-122°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%; 98%